January 2020
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22 Reads
Inorganica Chimica Acta
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January 2020
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22 Reads
Inorganica Chimica Acta
April 2017
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150 Reads
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9 Citations
Materials Research Innovations
A new organic material (E)-1-(3,4-dimethoxyphenyl)-3-(4-(trifluoromethyl)phenyl)prop-2-en-1-one (DPTF), belonging to chalcone family, exhibiting third-order non-linear optical properties has been synthesised and grown as single crystals, by slow evaporation technique at room temperature. The grown crystal was subjected to single-crystal X-ray diffraction analysis in order to establish their crystal structure. The DPTF crystal belongs to the triclinic crystal system (a = 8.0368 Å, b = 10.4345 Å, c = 10.4560 Å and α = 114.1645°, β = 96.5748°, γ = 101.4285°) with centrosymmetric space group P−1. The functional groups present in DPTF molecule were identified using FTIR spectral studies. The linear optical properties, direct and indirect transition energy gaps were determined using UV–visible spectral data. The melting point and thermal stability of DPTF have been established through thermogravimetric and differential scanning calorimetric technique. The non-linear optical properties have been studied using single-beam Z-scan technique. The coefficient of non-linear absorption and non-linear refractive index are found to be 5.11 cm/GW and −2.48 × 10−11 esu, respectively. The DPTF molecule exhibits optical power limiting property.
May 2016
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75 Reads
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11 Citations
Molecular Crystals and Liquid Crystals
A series of heterocyclic chalcone (3a–e, 5, 7) were synthesized and characterized by Infrared, ¹H and ¹³C nuclear magnetic resonance, and mass spectra. Crystal structure of 1-(4-iodophenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one was determined using single crystal X-ray diffraction. All the synthesized compounds were evaluated for their cytotoxic activities on MDA MB 231 and CHO cell by using MTT assay. Compound 3c showed good cytotoxic effect on MDA MB 231 with IC50 values of 9.8 µg/mL.
February 2016
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22 Reads
ChemInform
The title transformation represents the first example of Co-catalyzed decarboxylative C—H functionalization and provides a complementary approach to important bioactive heteroaryl ketone derivatives, e.g. (III), (V), (VIII), and (X).
December 2015
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56 Reads
Tropical Journal of Pharmaceutical Research
Purpose: To elucidate the solid-state conformation as well as the imine double bond configuration of a potential anti-Candida agent ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)(3,4,5- trimethoxyphenyl)methanone. Methods: Acetophenone was used as a starting material to prepare the target oximino ester in a fourstep reaction sequence. Nuclear magnetic resonance (1H-NMR and13C-NMR) and mass spectrometry were used to confirm the chemical structure of the synthesized compounds. Thereafter, x-ray crystallography was performed on single crystals of the target compound. The solid-state conformation of the target molecule and the (E)-configuration of its imine double bond were determined via the investigation of its single crystal x-ray molecular structure. Results: The titled compound crystallized in the triclinic space group P-1 with a = 11.0719 (7) Å, b = 14.6602 (9) Å, c = 14.8530 (9) Å, α = 67.205 (4)°, β = 80.388 (5)º, γ = 70.100 (5)°, V = 2088.2 (2) Å3, and Z = 4. Individual molecules were packed in the crystal by three weak non-classical intermolecular hydrogen interactions, including C9A—H9AA•••O3A, C9B—H9BA•••O3B, C18B—H18C•••O2A and C20B—H20B•••O4B. Conclusion: The results of the single crystal x-ray molecular structure of the titled anti-Candida agent unequivocally confirmed its (E)-configuration. © Pharmacotherapy Group, Faculty of Pharmacy, University of Benin, Benin City, 300001 Nigeria. All rights reserved.
November 2015
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384 Reads
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17 Citations
Molecules
The synthesis of the new diethyl ammonium salt of diethylammonium(E)-5-(1,5-bis(4-fluorophenyl)-3-oxopent-4-en-1-yl)-1,3-diethyl-4,6-dioxo-2-thioxohexaydropyrimidin-5-ide 3 via a regioselective Michael addition of N,N-diethylthiobarbituric acid 1 to dienone 2 is described. In 3, the carboanion of the thiobarbituric moiety is stabilized by the strong intramolecular electron delocalization with the adjacent carbonyl groups and so the reaction proceeds without any cyclization. The molecular structure investigations of 3 were determined by single-crystal X-ray diffraction as well as DFT computations. The theoretically calculated (DFT/B3LYP) geometry agrees well with the crystallographic data. The effect of fluorine replacement by chlorine atoms on the molecular structure aspects were investigated using DFT methods. Calculated electronic spectra showed a bathochromic shift of the π-π* transition when fluorine is replaced by chlorine. Charge decomposition analyses were performed to study possible interaction between the different fragments in the studied systems. Molecular docking simulations examining the inhibitory nature of the compound show an anti-diabetic activity with Pa (probability of activity) value of 0.229.
November 2015
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84 Reads
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1 Citation
Tropical Journal of Pharmaceutical Research
Purpose: To determine the conformation as well as imine double bond configuration of the anti- Candida oximino ester, 3-(1H-imidazol-1-yl)-1-phenyl- propan-1-one O-3-chlorobenzoyl oxime. Methods: The titled compound was synthesized in a four-step reaction sequence using acetophenone as a starting material. Spectral analysis, viz, nuclear magnetic resonance (1H NMR and 13C NMR spectroscopy) and mass spectrometry (MS) confirmed the chemical structure of the synthesized compounds. Subsequently, single crystals of the titled compound were subjected to x-ray crystallographic analysis. Results: The single crystal x-ray crystallography of the investigated anti-Candida agent revealed its conformation and the (E)-configuration of its imine double bond. The titled compound crystallizes in the monoclinic space group P21/c with a = 11.1894 (2)Å, b = 19.5577 (4)Å, c = 8.2201 (2)Å, β = 104.919 (2)º, V = 1738.24 (6)Å3, Z = 4. The molecules are packed in crystal structure by weak non-classical intermolecular hydrogen C2—H2A•••O2 interactions. Conclusion: X-ray crystallography analysis confirms the (E)-configuration of the titled compound. © Pharmacotherapy Group, Faculty of Pharmacy, University of Benin, Benin City, 300001 Nigeria. All rights reserved.
October 2015
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243 Reads
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13 Citations
Molecules
Adamantyl-based compounds are commercially important in the treatments for neurological conditions and type-2 diabetes aside from their anti-virul abilities. Their values in drug design are chronicled as multi-dimensional. In the present study, a series of 2-(adamantan-1-yl)-2-oxoethyl benzoates, 2(a-q), and 2-(adamantan-1-yl)-2-oxoethyl 2-pyridinecarboxylate, 2r, were synthesized by reacting 1-adamantyl bromomethyl ketone with various carboxylic acids using potassium carbonate in dimethylformamide medium at room temperature. Three-dimensional structures studied using X-ray diffraction suggest that adamantyl moiety can be served as an efficient building block to synthesize 2-oxopropyl benzoate derivatives with synclinal conformation with looser-packed crystal packing system. Compounds 2a, 2b, 2f, 2g, 2i, 2j, 2m, 2n, 2o, 2q and 2r exhibit strong antioxidant activities in the hydrogen peroxide radical scavenging test. Furthermore, three compounds, 2p, 2q and 2r, show good anti-inflammatory activities in the evaluation of albumin denaturation.
July 2015
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16 Reads
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5 Citations
ChemInform
Depending on substitution pattern, N-(2-(pyridin-2-yl)propan-2-yl)arylamides are regioselectively mono- and/or bis-arylsulfenylated with diaryl disulfides (II) and (IX) in the ortho-position(s) next to the amide group.
November 2014
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148 Reads
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17 Citations
Bioorganic & Medicinal Chemistry Letters
... Many new chalcone derivatives are being synthesized and characterized [1][2][3][4][5][6][7] due to their efficacy as a drug for a diverse bioactivity like anti-diabetic [1] , anti-cancerous [2] , anti-malarial [3] , anti-inflammatory [4] , anti-tumour [5] , and tyrosinase inhibitor [6] , etc. The compound (E) −3-(5-methyl furan-2-yl) −1-phenyl prop-2en-1-one (MFPPE), a novel chalcone derivative, was synthesized under the Claisen-Schmidt's condensation and tested for cytotoxic activity against human breast cancer cell line (MDA-MB-231) and Chinese hamster ovary (CHO) cell [8] . The title compound had also been synthesized and tested for anti-plant pathogenic fungi activity for R. Solani (4G9N) and G. Zeae (2L2F) [9] . . ...
May 2016
Molecular Crystals and Liquid Crystals
... Design and synthesis of newer organic materials with well built third-order nonlinear optical (NLO) absorptions are in great demand because of their potential applications extending from optical communication to optical computing and essential role in biological and medical sciences [1]. The NLO behavior of organic molecules possesses high nonlinearities and ultra-fast response. ...
April 2017
Materials Research Innovations
... While a previous attempt of getting trifluoromethyl derivatives by using 3 W blue LEDs and fluorescein as an organic photocatalyst in DMF was not successful, [64] fac-Ir(ppy) 3 was conveniently exploited as a photoredox catalyst for the synthesis of 6-(difluoromethyl)-and 6-(1,1difluoroalkyl)phenanthridines 60 via a tandem addition/cyclization/oxidation process (Scheme 24). [65] In this case, the fluoroalkyl sulfonyl chloride 65 should be reduced by the excited iridium-photocatalyst to generate the corresponding carbon radical I and Cl À , with release of SO 2 . ...
September 2014
Synthesis
... S. aureus. 30 A literature review reveals limited research on the reactivity of α,β-unsaturated carbonyl compounds with N,N-dimethylbarbituric acid and 1,3-diethylthiobarbituric acid 25,31,32 and there was limited information for the biological activities of the products of the combination of 1a (or 1b) with the 1,5-diaryl-1,4-pentadien-3-ones derivatives. So, with this purpose, we chose a series of 1,5-diaryl-1,4-pentadien-3-ones for interaction with N,N-dimethylbarbituric acid and 1,3-diethylthiobarbituric acid to synthesize medicinally active molecules and made the in-vitro anticancer studies. ...
November 2015
Molecules
... The synthesis of 5 requires five steps from commercially available 1-acetyladamantane and is shown in Scheme 1; the NMR spectra of the product and intermediates are provided in the Supplementary Material. The α-brominated ketone precursor 2 has been reported but was previously synthesized by different routes [9][10][11]; our approach is adapted from a procedure used for the synthesis of 1-bromo-3-methyl-2-butanone and has been successfully carried out on up to a 10 g scale [12]. The next two steps (amination with isopropylamine and cyclization with formamide to give 3) are adapted from a reported synthesis of other closely related 1,4-disubstituted imidazoles [13]. ...
October 2015
Molecules
... Subsequently, 8-aminoquinoline, another N,Nbidentate directing group, was also reported by Chatani's group for the Ni-catalysed ortho-alkylation of benzamide derivatives 25 . A variety of Ni-catalysed C-H bond functionalization reactions have since been extensively explored by taking advantage of N,Nbidentate directing groups [26][27][28][29][30][31][32][33][34][35][36][37][38] . ...
July 2015
ChemInform
... The latter was more promising in the sense that the reaction was very rapid affording the product 4f in 15-20 min (Table 1, entries 7 and 8) compared to 2-6 h ( Table 1, entries 1-6) in solvents. The structure of the product 4f was assigned as (Z)-2-(2-phenylcyclohex-2-enylimino)-3-ptolylthiazolidin-4-one based on the single-crystal XRD data [28,29] of its analogues (4c and 4j). ...
June 2012
... ± 0.09 µM. Unfortunately, the aforementioned compounds did not show any activity against breast cancer MCF-7 cell lines [114]. ...
November 2014
Bioorganic & Medicinal Chemistry Letters
... It appears third among the elements in their abundance. [1][2][3] Aluminium is light, strong, flexible, corrosion-resistant and highly electrically conductive metal, making aluminium one of the supreme utilized metals in modern civilization. [4][5][6] Thus, it is an indispensable metal of daily use in modern life. ...
July 2014
... Until now, various analytical methods for the sensing of ClO − have been established, such as electrochemistry, colorimetry assays, spectrophotometry and fluorescent chemosensors [21][22][23][24]. Among the methods for detecting ClO − , fluorescence imaging techniques have various virtues like specificity, superior sensitivity, manageability and fast response times [25][26][27][28]. Hitherto, several probes having fluorophores have been developed for sensing ClO − like 1,8-diaminonaphthalene, phenanthrene, BODIPY, anthracene, rhodamine, 1,8-naphthalimide, coumarin and fluorescein [29][30][31][32][33][34][35][36]. ...
November 2013
Chemical Communications